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NCID-ZINC05758069

 MMsINC code: MMs02494367
Type: Neutral
Formula: C20H24O4
SMILES:   OC1/C(/CC2C3C(CCC12C)c1c(cc(O)cc1)CC3)=C\C(O)=O
InChI:   InChI=1/C20H24O4/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12(19(20)24)10-18(22)23/h3,5,8,10,15-17,19,21,24H,2,4,6-7,9H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -4.20802  SlogP: 3.23007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841937  Sterimol/B1: 2.05583  Sterimol/B2: 3.8068  Sterimol/B3: 4.99473
  Sterimol/B4: 5.17738  Sterimol/L: 16.6411 
 
 Surface and Volume Properties
  Accessible surface: 536  Positive charged surface: 360.179  Negative charged surface: 175.821  Volume: 314
  Hydrophobic surface: 339.289  Hydrophilic surface: 196.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02494368
NCID-ZINC05758069